5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 478604
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H27N5O/c1-4-11-24-14(3)16(12-21-24)19(25)20-10-9-18-22-13(2)15-7-5-6-8-17(15)23-18/h12H,4-11H2,1-3H3,(H,20,25)
• InChIKey: XGEBVXZEEHUJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2848825
• LogD (pH = 7.4): 2.2852635
• Log P: 2.2852685
• 摩尔折射率: 110.4957 cm^3
• 极化性: 36.921326 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6